Information card for entry 1545532

Structure parameters

• Formula: C70 H99 N5 Na2 O11 P6
• Calculated formula: C70 H99 N5 Na2 O11 P6
• SMILES: C(OCC)C.C1OCCC1.[Na+].[N]#CC.[O-]c1oc(P2N(C(=O)C(=O)N2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)pp1
• Title of publication: (Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles
• Authors of publication: Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3720
• a: 27.6426 ± 0.0013 Å
• b: 11.7291 ± 0.0006 Å
• c: 24.5253 ± 0.0012 Å
• α: 90°
• β: 103.246 ± 0.002°
• γ: 90°
• Cell volume: 7740.1 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No